(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid

C11H15Cl6NO3 — CID 139114182

IUPAC(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl6NO3/c1-5(10(12,13)14)3-7(9(20)21)18-8(19)4-6(2)11(15,16)17/h5-7H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-/m0/s1
InChIKeyBLZUKSBQWFWGKQ-ACZMJKKPSA-N
MW421.96 g/mol
LogP4.35
Rot. Bonds6

About (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid

(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 139114182) has the molecular formula C11H15Cl6NO3 and a molecular weight of 421.96 g/mol. Its IUPAC name is (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid
PubChem CID139114182
Molecular FormulaC11H15Cl6NO3
Molecular Weight421.96 g/mol
Exact Mass418.92
IUPAC Name(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid
SMILESC[C@@H](CC(=O)N[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl6NO3/c1-5(10(12,13)14)3-7(9(20)21)18-8(19)4-6(2)11(15,16)17/h5-7H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-/m0/s1
InChIKeyBLZUKSBQWFWGKQ-ACZMJKKPSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
CID 56645624
4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
(2S,4S)-5,5-dichloro-4-methyl-2-(propanoylamino)pentanoic acid
CID 102410703
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 81076582
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid (CID 139114182) is (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid is C[C@@H](CC(=O)N[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl.
What is the InChIKey of (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is BLZUKSBQWFWGKQ-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H15Cl6NO3/c1-5(10(12,13)14)3-7(9(20)21)18-8(19)4-6(2)11(15,16)17/h5-7H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-/m0/s1.
What are the key properties of (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid?
(2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 421.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5,5,5-trichloro-4-methyl-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 139114182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).